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test the extended Lagrangian method against QEq #10

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KenichiNomura opened this issue Dec 30, 2016 · 1 comment
Open

test the extended Lagrangian method against QEq #10

KenichiNomura opened this issue Dec 30, 2016 · 1 comment
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enhancement exploratory

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@KenichiNomura
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the extended Lagrangian method has been implemented but we need to perform more tests on its applicability. the extended Lagrangian method seems to be preferable for long-time simulations where atomic charges do not change rapidly.
@KenichiNomura
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added a few tests of the exL method. 38a494f

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